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Density functional theory (DFT) calculations for ionic liquids are crucial for green solvent discovery. This study quantizes self-interaction error (SIE) in DFT, guiding accurate simulations of these future solvents.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Green Chemistry

Background:

  • Density functional theory (DFT) is essential for simulating room temperature ionic liquids (RTILs) as potential green solvents.
  • Accuracy of DFT methods is critical for reliable predictions of RTIL properties.
  • Self-interaction error (SIE) is a known limitation in common DFT approximations.

Purpose of the Study:

  • To investigate the impact of self-interaction error (SIE) on DFT calculations for ionic liquids.
  • To evaluate the performance of different DFT methods in mitigating SIE for ionic pairs and associates.
  • To identify cost-effective and accurate DFT approaches for simulating RTILs.

Main Methods:

  • DFT calculations were performed on 24 ionic pairs and 48 ionic associates.
  • The magnitude of SIE was quantified for various anion choices.
  • The effectiveness of range-separated density functionals and revPBE with dispersion correction was assessed.

Main Results:

  • SIE was found to be significant, reaching up to 40 kJ mol(-1), particularly for ionic associates with halide anions.
  • Range-separated density functionals effectively suppress SIE in halide-containing ionic associates.
  • The revPBE functional with dispersion correction and a triple-ζ Slater-type basis offers a good balance of accuracy and computational cost for other cases.

Conclusions:

  • The choice of DFT method significantly impacts the accuracy of ionic liquid simulations due to SIE.
  • Specific DFT functionals are recommended for accurate and efficient calculations of ionic associates, especially those containing halide anions.
  • This work provides guidance for selecting appropriate DFT methods for the computational screening of green solvents.